HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound B6M

Identifiers

  • Canonical SMILES: 
    NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H](O)[C@H]1O
  • IUPAC name: 
    (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside
  • InChi: 
    InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-/m1/s1
  • InChiKey: 
    UOZODPSAJZTQNH-JMVAARTISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

132275078

RNA-SM complexes

PDB code Deposition date Reference publication
5wnt Aug. 1, 2017 Choi Junhong, Indrisiunaite Gabriele, DeMirci Hasan, Ieong Ka-Weng, Wang Jinfan, Petrov Alexey, Prabhakar Arjun, Rechavi Gideon, Dominissini Dan, He Chuan, Ehrenberg Måns, Puglisi Joseph D.. . 2′-O-methylation in mRNA disrupts tRNA decoding during translation elongation Nature Structural & Molecular Biology
5wnu Aug. 1, 2017 Choi Junhong, Indrisiunaite Gabriele, DeMirci Hasan, Ieong Ka-Weng, Wang Jinfan, Petrov Alexey, Prabhakar Arjun, Rechavi Gideon, Dominissini Dan, He Chuan, Ehrenberg Måns, Puglisi Joseph D.. . 2′-O-methylation in mRNA disrupts tRNA decoding during translation elongation Nature Structural & Molecular Biology
5wnv Aug. 1, 2017 Choi Junhong, Indrisiunaite Gabriele, DeMirci Hasan, Ieong Ka-Weng, Wang Jinfan, Petrov Alexey, Prabhakar Arjun, Rechavi Gideon, Dominissini Dan, He Chuan, Ehrenberg Måns, Puglisi Joseph D.. . 2′-O-methylation in mRNA disrupts tRNA decoding during translation elongation Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 615.30 g/mol
HBA 19
HBD 13
HBA + HBD
AlogP -8.86
TPSA 347.32
RB 9

Radar chart